N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide

C21H28N6O2S — CID 16900951

About N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide

N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide (PubChem CID 16900951) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide
• PubChem CID: 16900951
• Molecular Formula: C21H28N6O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.20
• IUPAC Name: N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide
• SMILES: CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(OC(C)C)cc3)c2n1
• InChI: InChI=1S/C21H28N6O2S/c1-13(2)24-18-17-12-23-27(19(17)26-21(25-18)30-5)11-10-22-20(28)15-6-8-16(9-7-15)29-14(3)4/h6-9,12-14H,10-11H2,1-5H3,(H,22,28)(H,24,25,26)
• InChIKey: HQXAQVSIVYUXCP-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide?

The IUPAC name of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide (CID 16900951) is N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(OC(C)C)cc3)c2n1.

What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide?

The InChIKey is HQXAQVSIVYUXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-13(2)24-18-17-12-23-27(19(17)26-21(25-18)30-5)11-10-22-20(28)15-6-8-16(9-7-15)29-14(3)4/h6-9,12-14H,10-11H2,1-5H3,(H,22,28)(H,24,25,26).

What are the key properties of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide?

N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide has a molecular weight of 428.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 16900951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).